1-{[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}-3-methylpiperidine

• ChemBase ID: 355027
• Molecular Formular: C20H35N3O2S
• Molecular Mass: 381.5758
• Monoisotopic Mass: 381.24499838
• SMILES: c1(S(=O)(=O)C2CCCCC2)n(c(cn1)CN1CC(CCC1)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN1CCCC(C1)C
• InChI: InChI=1S/C20H35N3O2S/c1-3-4-13-23-18(16-22-12-8-9-17(2)15-22)14-21-20(23)26(24,25)19-10-6-5-7-11-19/h14,17,19H,3-13,15-16H2,1-2H3
• InChIKey: ACTHUNTYYGWVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}-3-methylpiperidine
• IUPAC Traditional name: 1-{[3-butyl-2-(cyclohexanesulfonyl)imidazol-4-yl]methyl}-3-methylpiperidine
• Synonyms: 1-{[1-butyl-2-(cyclohexylsulfonyl)-1H-imidazol-5-yl]methyl}-3-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.556007
• LogD (pH = 7.4): 4.0935154
• Log P: 4.107295
• Molar Refractivity: 107.142 cm^3
• Polarizability: 42.5893 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.91
• LOG S: -2.79
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5